GENERAL INFO

Title: AMIFOSTINE_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285739
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C5H16N2O3PS
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
S1 P2 2.076462
S1 C11 1.824781
P2 O3 1.582136
P2 O4 1.580336
P2 O5 1.466476
O3 H25 0.961277
O4 H26 0.961760
N6 C8 1.472615
N6 C10 1.459349
N6 H27 1.011285
N7 C12 1.492239
N7 H28 1.059397
N7 H24 1.017795
N7 H23 1.015717
C8 C9 1.529688
C8 H14 1.094728
C8 H13 1.091453
C9 C12 1.522452
C9 H15 1.094114
C9 H16 1.090259
C10 C11 1.518576
C10 H17 1.097613
C10 H18 1.092541
C11 H19 1.089687
C11 H20 1.089083
C12 H22 1.089582
C12 H21 1.087939

Total SCF energy

Value Units
Total Energy -1274.90011827 Eh
Nuclear Repulsion 1085.20049058 Eh
Electronic Energy -2360.10060884 Eh
One Electron Energy -3894.29420840 Eh
Two Electron Energy 1534.19359956 Eh
Potential Energy -2546.12679119 Eh
Kinetic Energy 1271.22667292 Eh
Virial Ratio 2.00288969
Dispersion correction -0.013316944 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -22.34300 20.41829 -1.92471
y 2.42261 -2.85757 -0.43496
z 1.05006 -1.28025 -0.23020
μ [Debye] 5.04962

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1274.90011827 Eh
Final Single Point Energy -1274.91353461
Nuclear Repulsion 1085.20049058 Eh
Zero point vibrational energy 0.24145324 Eh
Dispersion correction -0.013316944 Eh
Total enthalpy -1274.65638698 Eh
Final Gibbs free energy -1274.71239042 Eh

Report data Creative Commons License
This HTML file Creative Commons License